Conformational analysis of 2-hydroxy-2′,5′-diazachalcones

V. Opletalová; J. Hartl; K. Palát; A. Patel

doi:10.1016/S0731-7085(00)00263-6

Conformational analysis of 2-hydroxy-2′,5′-diazachalcones

V. Opletalová, J. Hartl, K. Palát, A. Patel

Institute of Life Sciences and Healthcare

Research output: Contribution to journal › Article › peer-review

Abstract

Spatial arrangement of 2-hydroxy-2′,5′-diazachalcones was studied by means of infrared and NMR spectral data and molecular models calculations. The models were calculated in vacuum using semi-empirical AM1 method (software HyperChem 5.1). The initial geometries of the molecules were built by means of standard parameters and then optimized by Polak–Ribiere geometrical optimization. It was found that (E)-s-cis-conformers with synperiplanar arrangement of C-α and C-6 have the lowest heats of formation (ΔH_f°).

Original language	English
Pages (from-to)	55-59
Number of pages	5
Journal	Journal of Pharmaceutical and Biomedical Analysis
Volume	23
Issue number	1
DOIs	https://doi.org/10.1016/S0731-7085(00)00263-6
Publication status	Published - 1 Aug 2000

Keywords

2-hydroxy-2′,5′-diazachalcones
infrared spectra
NMR spectra
molecular models
conformational analysis

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10.1016/S0731-7085(00)00263-6

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title = "Conformational analysis of 2-hydroxy-2′,5′-diazachalcones",

abstract = "Spatial arrangement of 2-hydroxy-2′,5′-diazachalcones was studied by means of infrared and NMR spectral data and molecular models calculations. The models were calculated in vacuum using semi-empirical AM1 method (software HyperChem 5.1). The initial geometries of the molecules were built by means of standard parameters and then optimized by Polak–Ribiere geometrical optimization. It was found that (E)-s-cis-conformers with synperiplanar arrangement of C-α and C-6 have the lowest heats of formation (ΔHf°).",

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AU - Opletalová, V.

AU - Hartl, J.

AU - Palát, K.

AU - Patel, A.

PY - 2000/8/1

Y1 - 2000/8/1

N2 - Spatial arrangement of 2-hydroxy-2′,5′-diazachalcones was studied by means of infrared and NMR spectral data and molecular models calculations. The models were calculated in vacuum using semi-empirical AM1 method (software HyperChem 5.1). The initial geometries of the molecules were built by means of standard parameters and then optimized by Polak–Ribiere geometrical optimization. It was found that (E)-s-cis-conformers with synperiplanar arrangement of C-α and C-6 have the lowest heats of formation (ΔHf°).

AB - Spatial arrangement of 2-hydroxy-2′,5′-diazachalcones was studied by means of infrared and NMR spectral data and molecular models calculations. The models were calculated in vacuum using semi-empirical AM1 method (software HyperChem 5.1). The initial geometries of the molecules were built by means of standard parameters and then optimized by Polak–Ribiere geometrical optimization. It was found that (E)-s-cis-conformers with synperiplanar arrangement of C-α and C-6 have the lowest heats of formation (ΔHf°).

KW - 2-hydroxy-2′,5′-diazachalcones

KW - infrared spectra

KW - NMR spectra

KW - molecular models

KW - conformational analysis

U2 - 10.1016/S0731-7085(00)00263-6

DO - 10.1016/S0731-7085(00)00263-6

M3 - Article

SN - 0731-7085

VL - 23

SP - 55

EP - 59

JO - Journal of Pharmaceutical and Biomedical Analysis

JF - Journal of Pharmaceutical and Biomedical Analysis

IS - 1

ER -

Conformational analysis of 2-hydroxy-2′,5′-diazachalcones

Abstract

Keywords

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